(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C16H19ClN2O3 — CID 137335742

IUPAC(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H]2CCCN2C(=O)[C@H]1C
InChIInChI=1S/C16H19ClN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)13-8-11(17)5-6-14(13)22-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyVBHHYSDTHORRIP-ZYHUDNBSSA-N
MW322.79 g/mol
LogP2.18
Rot. Bonds2

About (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137335742) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137335742
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H]2CCCN2C(=O)[C@H]1C
InChIInChI=1S/C16H19ClN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)13-8-11(17)5-6-14(13)22-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyVBHHYSDTHORRIP-ZYHUDNBSSA-N
XLogP2.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,8aR)-2-(3,4-dimethoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341951
(3S,8aS)-2-(3-fluoro-4-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336254
(3S,8aS)-2-[4-(2-methoxyphenyl)benzoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137336793
(3R,8aS)-2-(3-chloro-4-fluorobenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137345840
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211706
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922645

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137335742) is (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is COc1ccc(Cl)cc1C(=O)N1C[C@H]2CCCN2C(=O)[C@H]1C.
What is the InChIKey of (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is VBHHYSDTHORRIP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-10-15(20)18-7-3-4-12(18)9-19(10)16(21)13-8-11(17)5-6-14(13)22-2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 322.79 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137335742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).